HMDB0298707 RDKit 3D DG(i-13:0/0:0/PGD1) 108108 0 0 0 0 0 0 0 0999 V2000 14.3970 -0.5940 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7538 0.3136 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2718 0.4170 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6529 0.9818 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8944 0.2875 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0842 1.0449 -2.0451 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4620 2.3565 -2.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 0.8511 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 1.8063 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 1.6638 -1.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5655 2.1985 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 3.3546 -2.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 1.0369 -3.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 -0.2005 -2.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4856 -1.1371 -2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 0.2470 -0.9038 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7299 0.1411 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 0.8870 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 0.6770 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -0.7410 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -1.4386 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -0.7761 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -0.8602 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 0.0810 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -2.0065 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.2887 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -1.4118 1.8130 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2667 -0.0785 2.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -1.8545 2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 -1.1082 2.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 -1.0683 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -1.7488 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 -0.2647 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7793 0.9530 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 0.7196 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4551 -0.1426 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8845 0.1325 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6506 0.0916 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1776 0.3477 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8232 0.2693 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2770 0.4852 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1457 -0.4758 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5973 -0.0602 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9986 -0.2973 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9403 -0.0267 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7219 -1.3525 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1943 -1.1875 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1890 1.3652 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0563 0.0205 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9009 1.0224 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8292 -0.6170 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0117 2.0589 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5262 1.0330 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9512 0.2507 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5173 -0.7455 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2302 0.4557 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3852 2.6016 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 -0.1673 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 2.8337 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 2.3034 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 1.0642 -3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 1.1165 -4.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 -0.6879 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -2.0170 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 -0.4162 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 -0.9583 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 0.4188 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.5190 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.9696 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 1.0386 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 1.3002 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -1.3430 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -0.7521 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -1.6411 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -2.4561 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 0.2582 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -1.3819 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -2.3166 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -3.3537 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 -1.4418 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 0.5612 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -2.9367 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -1.6806 3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6463 -0.9593 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 0.1256 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 1.4763 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 1.7406 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 0.4340 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 1.7495 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 -1.2388 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 -0.1722 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0968 1.0597 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3143 -0.6970 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4299 0.8993 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6488 -0.9230 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4113 -0.5156 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2650 1.3198 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5166 -0.7293 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3346 1.0008 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4832 1.5185 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6034 0.5457 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9691 -1.5324 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8899 -0.6761 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2302 -0.2624 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6365 0.9990 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4249 0.6036 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0328 -0.2061 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5175 -1.1747 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 16 10 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 6 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 1 13 61 1 0 13 62 1 0 14 63 1 6 15 64 1 0 16 65 1 1 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 26 78 1 0 26 79 1 0 27 80 1 6 28 81 1 0 29 82 1 0 29 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 43103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 44108 1 0 M END